(E)-but-2-enedioic acid; 1-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethyl-propan-1-ol

Systemtic Name: (E)-but-2-enedioic acid; 1-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethyl-propan-1-ol Openeye Name: 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]-2,2-dimethyl-propan-1-ol; fumaric acid CAS Name: (E)-2-butenedioic acid; 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]-2,2-dimethyl-1-propanol IUPAC Name: (E)-but-2-enedioic acid; 1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-2,2-dimethylpropan-1-ol Traditional Name: 1-[4-(6-fluoroindoxazen-3-yl)piperidino]-2,2-dimethyl-propan-1-ol; fumaric acid Formula: C21H27FN2O6 MolecularWeight: 422.447283

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C(N1CCC(CC1)C2=NOC3=C2C=CC(=C3)F)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)C(N1CCC(CC1)C2=NOC3=C2C=CC(=C3)F)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H23FN2O2.C4H4O4/c1-17(2,3)16(21)20-8-6-11(7-9-20)15-13-5-4-12(18)10-14(13)22-19-15;5-3(6)1-2-4(7)8/h4-5,10-11,16,21H,6-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+